Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -104.682330 |
Energy at 298.15K | -104.693528 |
HF Energy | -104.388908 |
Nuclear repulsion energy | 103.544823 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2756 | 2618 | 88.25 | |||
2 | A1 | 2735 | 2598 | 36.32 | |||
3 | A1 | 2631 | 2500 | 47.37 | |||
4 | A1 | 2283 | 2169 | 21.80 | |||
5 | A1 | 1544 | 1467 | 10.46 | |||
6 | A1 | 1220 | 1159 | 10.87 | |||
7 | A1 | 1089 | 1034 | 1.59 | |||
8 | A1 | 872 | 828 | 1.28 | |||
9 | A1 | 815 | 775 | 0.27 | |||
10 | A1 | 748 | 711 | 0.54 | |||
11 | A1 | 584 | 555 | 0.03 | |||
12 | A1 | 242 | 230 | 6.37 | |||
13 | A2 | 2318 | 2202 | 0.00 | |||
14 | A2 | 1445 | 1373 | 0.00 | |||
15 | A2 | 1147 | 1090 | 0.00 | |||
16 | A2 | 1054 | 1002 | 0.00 | |||
17 | A2 | 921 | 875 | 0.00 | |||
18 | A2 | 677 | 643 | 0.00 | |||
19 | A2 | 458 | 435 | 0.00 | |||
20 | B1 | 2747 | 2610 | 27.67 | |||
21 | B1 | 2282 | 2168 | 16.11 | |||
22 | B1 | 1496 | 1422 | 45.20 | |||
23 | B1 | 1168 | 1110 | 5.81 | |||
24 | B1 | 1038 | 987 | 55.76 | |||
25 | B1 | 958 | 910 | 25.47 | |||
26 | B1 | 799 | 759 | 0.14 | |||
27 | B1 | 579 | 550 | 31.19 | |||
28 | B2 | 2736 | 2599 | 73.77 | |||
29 | B2 | 2629 | 2498 | 66.53 | |||
30 | B2 | 2302 | 2187 | 143.41 | |||
31 | B2 | 1314 | 1248 | 10.47 | |||
32 | B2 | 1196 | 1136 | 33.38 | |||
33 | B2 | 968 | 920 | 12.63 | |||
34 | B2 | 884 | 840 | 55.53 | |||
35 | B2 | 496 | 471 | 12.53 | |||
36 | B2 | 367 | 348 | 0.50 |
A | B | C |
---|---|---|
0.36603 | 0.20354 | 0.18314 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.871 | 0.000 | -0.462 |
B2 | 0.871 | 0.000 | -0.462 |
B3 | 0.000 | 1.424 | 0.395 |
B4 | 0.000 | -1.424 | 0.395 |
H5 | -1.354 | 0.000 | -1.546 |
H6 | 1.354 | 0.000 | -1.546 |
H7 | -1.341 | 0.923 | 0.252 |
H8 | -1.341 | -0.923 | 0.252 |
H9 | 1.341 | -0.923 | 0.252 |
H10 | 1.341 | 0.923 | 0.252 |
H11 | 0.000 | 1.454 | 1.594 |
H12 | 0.000 | 2.447 | -0.218 |
H13 | 0.000 | -1.454 | 1.594 |
H14 | 0.000 | -2.447 | -0.218 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7416 | 1.8763 | 1.8763 | 1.1870 | 2.4748 | 1.2577 | 1.2577 | 2.5006 | 2.5006 | 2.6640 | 2.6090 | 2.6640 | 2.6090 | B2 | 1.7416 | 1.8763 | 1.8763 | 2.4748 | 1.1870 | 2.5006 | 2.5006 | 1.2577 | 1.2577 | 2.6640 | 2.6090 | 2.6640 | 2.6090 | B3 | 1.8763 | 1.8763 | 2.8478 | 2.7622 | 2.7622 | 1.4389 | 2.7067 | 2.7067 | 1.4389 | 1.1986 | 1.1928 | 3.1172 | 3.9194 | B4 | 1.8763 | 1.8763 | 2.8478 | 2.7622 | 2.7622 | 2.7067 | 1.4389 | 1.4389 | 2.7067 | 3.1172 | 3.9194 | 1.1986 | 1.1928 | H5 | 1.1870 | 2.4748 | 2.7622 | 2.7622 | 2.7077 | 2.0208 | 2.0208 | 3.3685 | 3.3685 | 3.7154 | 3.0963 | 3.7154 | 3.0963 | H6 | 2.4748 | 1.1870 | 2.7622 | 2.7622 | 2.7077 | 3.3685 | 3.3685 | 2.0208 | 2.0208 | 3.7154 | 3.0963 | 3.7154 | 3.0963 | H7 | 1.2577 | 2.5006 | 1.4389 | 2.7067 | 2.0208 | 3.3685 | 1.8456 | 3.2559 | 2.6822 | 1.9701 | 2.0839 | 3.0410 | 3.6573 | H8 | 1.2577 | 2.5006 | 2.7067 | 1.4389 | 2.0208 | 3.3685 | 1.8456 | 2.6822 | 3.2559 | 3.0410 | 3.6573 | 1.9701 | 2.0839 | H9 | 2.5006 | 1.2577 | 2.7067 | 1.4389 | 3.3685 | 2.0208 | 3.2559 | 2.6822 | 1.8456 | 3.0410 | 3.6573 | 1.9701 | 2.0839 | H10 | 2.5006 | 1.2577 | 1.4389 | 2.7067 | 3.3685 | 2.0208 | 2.6822 | 3.2559 | 1.8456 | 1.9701 | 2.0839 | 3.0410 | 3.6573 | H11 | 2.6640 | 2.6640 | 1.1986 | 3.1172 | 3.7154 | 3.7154 | 1.9701 | 3.0410 | 3.0410 | 1.9701 | 2.0656 | 2.9076 | 4.3009 | H12 | 2.6090 | 2.6090 | 1.1928 | 3.9194 | 3.0963 | 3.0963 | 2.0839 | 3.6573 | 3.6573 | 2.0839 | 2.0656 | 4.3009 | 4.8945 | H13 | 2.6640 | 2.6640 | 3.1172 | 1.1986 | 3.7154 | 3.7154 | 3.0410 | 1.9701 | 1.9701 | 3.0410 | 2.9076 | 4.3009 | 2.0656 | H14 | 2.6090 | 2.6090 | 3.9194 | 1.1928 | 3.0963 | 3.0963 | 3.6573 | 2.0839 | 2.0839 | 3.6573 | 4.3009 | 4.8945 | 2.0656 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.349 | B1 | B2 | B4 | 62.349 | |
B1 | B2 | H6 | 114.016 | B1 | B2 | H9 | 111.959 | |
B1 | B2 | H10 | 111.959 | B1 | B3 | B2 | 55.303 | |
B1 | B3 | H7 | 42.058 | B1 | B3 | H10 | 97.045 | |
B1 | B3 | H11 | 118.401 | B1 | B3 | H12 | 114.605 | |
B1 | B4 | B2 | 55.303 | B1 | B4 | H8 | 42.058 | |
B1 | B4 | H9 | 97.045 | B1 | B4 | H13 | 118.401 | |
B1 | B4 | H14 | 114.605 | B1 | H7 | B3 | 87.915 | |
B1 | H8 | B4 | 87.915 | B2 | B1 | B3 | 62.349 | |
B2 | B1 | B4 | 62.349 | B2 | B1 | H5 | 114.016 | |
B2 | B1 | H7 | 111.959 | B2 | B1 | H8 | 111.959 | |
B2 | B3 | H7 | 97.045 | B2 | B3 | H10 | 42.058 | |
B2 | B3 | H11 | 118.401 | B2 | B3 | H12 | 114.605 | |
B2 | B4 | H8 | 97.045 | B2 | B4 | H9 | 42.058 | |
B2 | B4 | H13 | 118.401 | B2 | B4 | H14 | 114.605 | |
B2 | H9 | B4 | 87.915 | B2 | H10 | B3 | 87.915 | |
B3 | B1 | B4 | 98.731 | B3 | B1 | H5 | 127.314 | |
B3 | B1 | H7 | 50.027 | B3 | B1 | H8 | 118.109 | |
B3 | B2 | B4 | 98.731 | B3 | B2 | H6 | 127.314 | |
B3 | B2 | H9 | 118.109 | B3 | B2 | H10 | 50.027 | |
B4 | B1 | H5 | 127.314 | B4 | B1 | H7 | 118.109 | |
B4 | B1 | H8 | 50.027 | B4 | B2 | H6 | 127.314 | |
B4 | B2 | H9 | 50.027 | B4 | B2 | H10 | 118.109 | |
H5 | B1 | H7 | 111.470 | H5 | B1 | H8 | 111.470 | |
H6 | B2 | H9 | 111.470 | H6 | B2 | H10 | 111.470 | |
H7 | B1 | H8 | 94.395 | H7 | B3 | H10 | 137.518 | |
H7 | B3 | H11 | 96.229 | H7 | B3 | H12 | 104.329 | |
H8 | B4 | H9 | 137.518 | H8 | B4 | H13 | 96.229 | |
H8 | B4 | H14 | 104.329 | H9 | B2 | H10 | 94.395 | |
H9 | B4 | H13 | 96.229 | H9 | B4 | H14 | 104.329 | |
H10 | B3 | H11 | 96.229 | H10 | B3 | H12 | 104.329 | |
H11 | B3 | H12 | 119.485 | H13 | B4 | H14 | 119.485 |